pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.59	IUPAC digitized pKa	0	-1	[NH3+]c1ccc(SCC(=O)[O-])cc1,Nc1ccc(SCC(=O)O)cc1	Nc1ccc(SCC(=O)[O-])cc1	mol10781	Nc1ccc(SCC(=O)O)cc1
3.1	IUPAC digitized pKa	1	0	[NH3+]c1ccc(SCC(=O)O)cc1	[NH3+]c1ccc(SCC(=O)[O-])cc1,Nc1ccc(SCC(=O)O)cc1	mol10781	Nc1ccc(SCC(=O)O)cc1
3.09999990463257	QSARToolbox	1	0	[NH3+]c1ccc(SCC(=O)O)cc1	[NH3+]c1ccc(SCC(=O)[O-])cc1,Nc1ccc(SCC(=O)O)cc1	mol10781	Nc1ccc(SCC(=O)O)cc1